ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000622
RECORD_TITLE: GLUCOSYLCERAMIDE; FD-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KUSHI Y, DEPT. OF BIOCHEMISTRY, FAC. OF MEDICINE, TOKYO MEDICAL AND DENTAL UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: GLUCOSYLCERAMIDE
CH$NAME: 1-O-2',3',4',6'-TETRAMETHYLGLUCOSYL-N-METHYL-N-TETRACOSANYL-3-O-METHYL-4-SPHINGENINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅₄H₁₀₅NO₈
CH$EXACT_MASS: 895.78402
CH$SMILES: O(C)C(C(OC)([H])1)(C(OC)(C(COC)([H])OC1(OCC(N(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCC)([H])C(C(=C(CCCCCCCCCCCCC)[H])[H])([H])OC)[H])[H])[H]
CH$IUPAC: InChI=1S/C54H105NO8/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-50(56)55(3)47(45-62-54-53(61-8)52(60-7)51(59-6)49(63-54)46-57-4)48(58-5)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2/h41,43,47-49,51-54H,9-40,42,44-46H2,1-8H3/b43-41+/t47-,48-,49?,51?,52?,53?,54?/m0/s1
CH$LINK: INCHIKEY OKQZRCRESBPWKR-MFHORLMWSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: FD-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0udi-0090004080-ee2e6740af6ede8d4cb5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  253 99.99 999
  628 6 60
  629 10.5 105
  643 2.34 23
  644 34.2 342
  867 1.8 18
  868 12.4 124
  869 0.27 3
  877 12.4 124
  878 24.4 244
  894 2.5 25
  895 2.31 23
  896 33.7 337
  897 2.5 25
//